Information card for entry 7108487

Structure parameters

• Formula: C17 H20 N4 O2
• Calculated formula: C17 H20 N4 O2
• SMILES: O(C(=O)/C(=N/Nc1ccc(N(C)C)cc1)c1ncccc1)CC
• Title of publication: Unusual para-substituent effects on the intramolecular hydrogen-bond in hydrazone-based switches
• Authors of publication: Xin Su; Mart Lokov; Agnes Kutt; Ivo Leito; Ivan Aprahamian
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 10490
• a: 18.939 ± 0.0013 Å
• b: 7.5769 ± 0.0005 Å
• c: 11.1814 ± 0.0008 Å
• α: 90°
• β: 93.594 ± 0.001°
• γ: 90°
• Cell volume: 1601.36 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No